cheminee 0.1.24 → 0.1.27

checksums.yaml

@@ -1,7 +1,7 @@
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data/Gemfile.lock

@@ -1,7 +1,7 @@
 PATH
   remote: .
   specs:
-    cheminee (0.1.24)
+    cheminee (0.1.27)
       typhoeus (~> 1.0, >= 1.0.1)
 
 GEM
@@ -16,8 +16,8 @@ GEM
     ffi (1.17.0-x86_64-linux-gnu)
     jaro_winkler (1.5.6)
     method_source (1.1.0)
-    parallel (1.25.1)
-    parser (3.3.4.0)
+    parallel (1.26.2)
+    parser (3.3.4.2)
       ast (~> 2.4.1)
       racc
     pry (0.14.2)
@@ -28,7 +28,7 @@ GEM
       pry (>= 0.13, < 0.15)
     psych (5.1.2)
       stringio
-    racc (1.8.0)
+    racc (1.8.1)
     rainbow (3.1.1)
     rake (13.0.6)
     rspec (3.13.0)

data/README.md

@@ -7,7 +7,7 @@ Cheminée: The Chemical Structure Search Engine
 This SDK is automatically generated by the [OpenAPI Generator](https://openapi-generator.tech) project:
 
 - API version: 1.0
-- Package version: 0.1.24
+- Package version: 0.1.27
 - Generator version: 7.8.0-SNAPSHOT
 - Build package: org.openapitools.codegen.languages.RubyClientCodegen
 For more information, please visit [https://github.com/rdkit-rs/cheminee](https://github.com/rdkit-rs/cheminee)
@@ -25,16 +25,16 @@ gem build cheminee.gemspec
 Then either install the gem locally:
 
 ```shell
-gem install ./cheminee-0.1.24.gem
+gem install ./cheminee-0.1.27.gem
 ```
 
-(for development, run `gem install --dev ./cheminee-0.1.24.gem` to install the development dependencies)
+(for development, run `gem install --dev ./cheminee-0.1.27.gem` to install the development dependencies)
 
 or publish the gem to a gem hosting service, e.g. [RubyGems](https://rubygems.org/).
 
 Finally add this to the Gemfile:
 
-    gem 'cheminee', '~> 0.1.24'
+    gem 'cheminee', '~> 0.1.27'
 
 ### Install from Git
 
@@ -89,6 +89,7 @@ Class | Method | HTTP request | Description
 *Cheminee::DefaultApi* | [**v1_indexes_index_search_basic_get**](docs/DefaultApi.md#v1_indexes_index_search_basic_get) | **GET** /v1/indexes/{index}/search/basic | Perform basic query search against index
 *Cheminee::DefaultApi* | [**v1_indexes_index_search_identity_get**](docs/DefaultApi.md#v1_indexes_index_search_identity_get) | **GET** /v1/indexes/{index}/search/identity | Perform identity search (i.e. exact match) against index
 *Cheminee::DefaultApi* | [**v1_indexes_index_search_substructure_get**](docs/DefaultApi.md#v1_indexes_index_search_substructure_get) | **GET** /v1/indexes/{index}/search/substructure | Perform substructure search against index
+*Cheminee::DefaultApi* | [**v1_indexes_index_search_superstructure_get**](docs/DefaultApi.md#v1_indexes_index_search_superstructure_get) | **GET** /v1/indexes/{index}/search/superstructure | Perform superstructure search against index
 *Cheminee::DefaultApi* | [**v1_schemas_get**](docs/DefaultApi.md#v1_schemas_get) | **GET** /v1/schemas | List schemas available for creating indexes
 *Cheminee::DefaultApi* | [**v1_standardize_post**](docs/DefaultApi.md#v1_standardize_post) | **POST** /v1/standardize | Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
 

data/docs/DefaultApi.md

@@ -15,6 +15,7 @@ All URIs are relative to *http://localhost:4001/api*
 | [**v1_indexes_index_search_basic_get**](DefaultApi.md#v1_indexes_index_search_basic_get) | **GET** /v1/indexes/{index}/search/basic | Perform basic query search against index |
 | [**v1_indexes_index_search_identity_get**](DefaultApi.md#v1_indexes_index_search_identity_get) | **GET** /v1/indexes/{index}/search/identity | Perform identity search (i.e. exact match) against index |
 | [**v1_indexes_index_search_substructure_get**](DefaultApi.md#v1_indexes_index_search_substructure_get) | **GET** /v1/indexes/{index}/search/substructure | Perform substructure search against index |
+| [**v1_indexes_index_search_superstructure_get**](DefaultApi.md#v1_indexes_index_search_superstructure_get) | **GET** /v1/indexes/{index}/search/superstructure | Perform superstructure search against index |
 | [**v1_schemas_get**](DefaultApi.md#v1_schemas_get) | **GET** /v1/schemas | List schemas available for creating indexes |
 | [**v1_standardize_post**](DefaultApi.md#v1_standardize_post) | **POST** /v1/standardize | Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines |
 
@@ -736,6 +737,80 @@ No authorization required
 - **Accept**: application/json; charset=utf-8
 
 
+## v1_indexes_index_search_superstructure_get
+
+> <Array<StructureSearchHit>> v1_indexes_index_search_superstructure_get(index, smiles, opts)
+
+Perform superstructure search against index
+
+### Examples
+
+```ruby
+require 'time'
+require 'cheminee'
+
+api_instance = Cheminee::DefaultApi.new
+index = 'index_example' # String | 
+smiles = 'smiles_example' # String | 
+opts = {
+  result_limit: 56, # Integer | 
+  tautomer_limit: 56, # Integer | 
+  extra_query: 'extra_query_example', # String | 
+  use_scaffolds: 'use_scaffolds_example' # String | 
+}
+
+begin
+  # Perform superstructure search against index
+  result = api_instance.v1_indexes_index_search_superstructure_get(index, smiles, opts)
+  p result
+rescue Cheminee::ApiError => e
+  puts "Error when calling DefaultApi->v1_indexes_index_search_superstructure_get: #{e}"
+end
+```
+
+#### Using the v1_indexes_index_search_superstructure_get_with_http_info variant
+
+This returns an Array which contains the response data, status code and headers.
+
+> <Array(<Array<StructureSearchHit>>, Integer, Hash)> v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts)
+
+```ruby
+begin
+  # Perform superstructure search against index
+  data, status_code, headers = api_instance.v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts)
+  p status_code # => 2xx
+  p headers # => { ... }
+  p data # => <Array<StructureSearchHit>>
+rescue Cheminee::ApiError => e
+  puts "Error when calling DefaultApi->v1_indexes_index_search_superstructure_get_with_http_info: #{e}"
+end
+```
+
+### Parameters
+
+| Name | Type | Description | Notes |
+| ---- | ---- | ----------- | ----- |
+| **index** | **String** |  |  |
+| **smiles** | **String** |  |  |
+| **result_limit** | **Integer** |  | [optional] |
+| **tautomer_limit** | **Integer** |  | [optional] |
+| **extra_query** | **String** |  | [optional] |
+| **use_scaffolds** | **String** |  | [optional] |
+
+### Return type
+
+[**Array&lt;StructureSearchHit&gt;**](StructureSearchHit.md)
+
+### Authorization
+
+No authorization required
+
+### HTTP request headers
+
+- **Content-Type**: Not defined
+- **Accept**: application/json; charset=utf-8
+
+
 ## v1_schemas_get
 
 > <Array<Schema>> v1_schemas_get

data/lib/cheminee/api/default_api.rb

@@ -775,6 +775,86 @@ module Cheminee
       return data, status_code, headers
     end
 
+    # Perform superstructure search against index
+    # @param index [String] 
+    # @param smiles [String] 
+    # @param [Hash] opts the optional parameters
+    # @option opts [Integer] :result_limit 
+    # @option opts [Integer] :tautomer_limit 
+    # @option opts [String] :extra_query 
+    # @option opts [String] :use_scaffolds 
+    # @return [Array<StructureSearchHit>]
+    def v1_indexes_index_search_superstructure_get(index, smiles, opts = {})
+      data, _status_code, _headers = v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts)
+      data
+    end
+
+    # Perform superstructure search against index
+    # @param index [String] 
+    # @param smiles [String] 
+    # @param [Hash] opts the optional parameters
+    # @option opts [Integer] :result_limit 
+    # @option opts [Integer] :tautomer_limit 
+    # @option opts [String] :extra_query 
+    # @option opts [String] :use_scaffolds 
+    # @return [Array<(Array<StructureSearchHit>, Integer, Hash)>] Array<StructureSearchHit> data, response status code and response headers
+    def v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts = {})
+      if @api_client.config.debugging
+        @api_client.config.logger.debug 'Calling API: DefaultApi.v1_indexes_index_search_superstructure_get ...'
+      end
+      # verify the required parameter 'index' is set
+      if @api_client.config.client_side_validation && index.nil?
+        fail ArgumentError, "Missing the required parameter 'index' when calling DefaultApi.v1_indexes_index_search_superstructure_get"
+      end
+      # verify the required parameter 'smiles' is set
+      if @api_client.config.client_side_validation && smiles.nil?
+        fail ArgumentError, "Missing the required parameter 'smiles' when calling DefaultApi.v1_indexes_index_search_superstructure_get"
+      end
+      # resource path
+      local_var_path = '/v1/indexes/{index}/search/superstructure'.sub('{' + 'index' + '}', CGI.escape(index.to_s))
+
+      # query parameters
+      query_params = opts[:query_params] || {}
+      query_params[:'smiles'] = smiles
+      query_params[:'result_limit'] = opts[:'result_limit'] if !opts[:'result_limit'].nil?
+      query_params[:'tautomer_limit'] = opts[:'tautomer_limit'] if !opts[:'tautomer_limit'].nil?
+      query_params[:'extra_query'] = opts[:'extra_query'] if !opts[:'extra_query'].nil?
+      query_params[:'use_scaffolds'] = opts[:'use_scaffolds'] if !opts[:'use_scaffolds'].nil?
+
+      # header parameters
+      header_params = opts[:header_params] || {}
+      # HTTP header 'Accept' (if needed)
+      header_params['Accept'] = @api_client.select_header_accept(['application/json; charset=utf-8']) unless header_params['Accept']
+
+      # form parameters
+      form_params = opts[:form_params] || {}
+
+      # http body (model)
+      post_body = opts[:debug_body]
+
+      # return_type
+      return_type = opts[:debug_return_type] || 'Array<StructureSearchHit>'
+
+      # auth_names
+      auth_names = opts[:debug_auth_names] || []
+
+      new_options = opts.merge(
+        :operation => :"DefaultApi.v1_indexes_index_search_superstructure_get",
+        :header_params => header_params,
+        :query_params => query_params,
+        :form_params => form_params,
+        :body => post_body,
+        :auth_names => auth_names,
+        :return_type => return_type
+      )
+
+      data, status_code, headers = @api_client.call_api(:GET, local_var_path, new_options)
+      if @api_client.config.debugging
+        @api_client.config.logger.debug "API called: DefaultApi#v1_indexes_index_search_superstructure_get\nData: #{data.inspect}\nStatus code: #{status_code}\nHeaders: #{headers}"
+      end
+      return data, status_code, headers
+    end
+
     # List schemas available for creating indexes
     # @param [Hash] opts the optional parameters
     # @return [Array<Schema>]

data/lib/cheminee/version.rb

@@ -11,5 +11,5 @@ Generator version: 7.8.0-SNAPSHOT
 =end
 
 module Cheminee
-  VERSION = '0.1.24'
+  VERSION = '0.1.27'
 end

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: cheminee
 version: !ruby/object:Gem::Version
-  version: 0.1.24
+  version: 0.1.27
 platform: ruby
 authors:
 - Xavier Lange
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2024-07-22 00:00:00.000000000 Z
+date: 2024-08-12 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: typhoeus
@@ -126,7 +126,7 @@ files:
 - lib/cheminee/version.rb
 - openapi-generator-config.json
 - openapi.json
-- pkg/cheminee-0.1.24.gem
+- pkg/cheminee-0.1.27.gem
 - spec/api/default_api_spec.rb
 - spec/api_client_spec.rb
 - spec/configuration_spec.rb